Properties of small carbon clusters inside the C-60 fullerene

Article

关键词: MOLECULAR-DYNAMICS SIMULATIONS;    SHELL FULLERENES;    BOND LENGTHS;    DIAMOND;    C60;    STABILITY;    SURFACES;    GROWTH;    BUCKMINSTERFULLERENE;    FRAGMENTATION;   

DOI  :  10.1103/PhysRevB.65.245423

来源: SCIE

【 摘 要 】

We present the results of an atomic-scale simulation of the confinement of small carbon clusters inside icosahedral C-60 fullerene. We carefully investigate the incorporation of various clusters into C-60 including chains, rings, and double ring configurations, and have analyzed both the energetics and the resulting geometries. The calculations have been performed employing the density-functional-based tight-binding methodology within the self-consistent charge representation. We find that certain carbon cluster configurations that are unstable as free molecules become stabilized inside C-60. By adding single atoms into random positions inside the fullerene shell we establish an upper limit for the filling of C-60 with carbon. When the number of atoms inside the fullerene exceeds ten we observe bonding to the surrounding shell and, hence, a gradual transition of the fullerene towards an sp(3) rich but locally disordered carbon system.

【 授权许可】

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